{3-[(3-methoxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]piperidin-3-yl}methanol

• ChemBase ID: 549820
• Molecular Formular: C22H29NO3
• Molecular Mass: 355.47056
• Monoisotopic Mass: 355.21474379
• SMILES: N1(CC(Cc2cc(OC)ccc2)(CO)CCC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CCCC(C1)(CO)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H29NO3/c1-25-20-9-7-18(8-10-20)15-23-12-4-11-22(16-23,17-24)14-19-5-3-6-21(13-19)26-2/h3,5-10,13,24H,4,11-12,14-17H2,1-2H3
• InChIKey: JBJFBHVSZNDSCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(3-methoxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]piperidin-3-yl}methanol
• IUPAC Traditional name: {3-[(3-methoxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]piperidin-3-yl}methanol
• Synonyms: [3-(3-methoxybenzyl)-1-(4-methoxybenzyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.060434
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.45722562
• LogD (pH = 7.4): 2.1592846
• Log P: 3.4902413
• Molar Refractivity: 105.0095 cm^3
• Polarizability: 41.03713 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.48
• LOG S: -2.66
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 5